ChemSpider 2D Image | (+/-)-alpha-Pinene | C10H16


  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID6402

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,6,6-Trimethylbicyclo[3.1.1]hept-2-en [German] [ACD/IUPAC Name]
2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene [ACD/IUPAC Name]
2,6,6-Triméthylbicyclo[3.1.1]hept-2-ène [French] [ACD/IUPAC Name]
219-445-9 [EINECS]
232-087-8 [EINECS]
7785-70-8 [RN]
Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PC 500 [DBID]
80599_FLUKA [DBID]
AI3-24594 [DBID]
BRN 3194807 [DBID]
c0634 [DBID]
C09880 [DBID]
FEMA No. 2902 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 157.9±7.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.8 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.479
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 821.53
ACD/KOC (pH 5.5): 4245.11
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 821.53
ACD/KOC (pH 7.4): 4245.11
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 154.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.27
    Log Kow (Exper. database match) =  4.83
       Exper. Ref:  Li,J & Perdue,EM (1995)
    Log Kow (Exper. database match) =  4.48
       Exper. Ref:  Griffin,S et al. (1999)
    Log Kow (Exper. database match) =  4.44
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -62 deg C
    BP  (exp database):  155.5 deg C
    VP  (exp database):  4.75E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.071
       log Kow used: 4.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.49 mg/L (25 deg C)
        Exper. Ref:  LI,J & PERDUE,EM (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4834 mg/L
    Wat Sol (Exper. database match) =  2.49
       Exper. Ref:  LI,J & PERDUE,EM (1995)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-001  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.94E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (exp database)
  Log Kaw used:  1.080  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4462
   Biowin6 (MITI Non-Linear Model):   0.3302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0285
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6807
     BioHC Half-Life (days)     :  47.9347

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  633 Pa (4.75 mm Hg)
  Log Koa (Koawin est  ): 3.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-009 
       Octanol/air (Koa) model:  5.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-007 
       Mackay model           :  3.79E-007 
       Octanol/air (Koa) model:  4.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7477 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.75E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.719 (BCF = 523.4)
       log Kow used: 4.44 (expkow database)

 Volatilization from Water:
    Henry LC:  0.294 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.193  hours
    Half-Life from Model Lake :      110.9  hours   (4.62 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.34  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    31.63  percent
    Total to Air:               67.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            1.94         1000       
   Water     38.7            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  25.3            8.1e+003     0          
     Persistence Time: 201 hr


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